Structure Database (LMSD)

OH O
Common Name
3-Methyl-2Z-hexenoic acid
Systematic Name
3-Methyl-2Z-hexenoic acid
Synonyms
LM ID
LMFA01030794
Formula
C7H12O2
Exact Mass
Calculate m/z
128.08373
Sum Composition
FA 7:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
NTWSIWWJPQHFTO-WAYWQWQTSA-N
InChi (Click to copy)
InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5-
SMILES (Click to copy)
C(/C=C(/C)\CCC)(=O)O

References

Other Databases

CHEBI ID
179467
PubChem CID
44256498

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 141.96
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.82
Molar Refractivity 36.30

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Created at
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Updated at
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